[4-(5-decylpyrimidin-2-yl)phenyl] 4-octa-1,3,5,7-tetraynylcyclohexane-1-carboxylate

C35H38N2O2 — CID 121385878

IUPAC[4-(5-decylpyrimidin-2-yl)phenyl] 4-octa-1,3,5,7-tetraynylcyclohexane-1-carboxylate
SMILESC#CC#CC#CC#CC1CCC(C(=O)Oc2ccc(-c3ncc(CCCCCCCCCC)cn3)cc2)CC1
InChIInChI=1S/C35H38N2O2/c1-3-5-7-9-11-12-14-16-18-30-27-36-34(37-28-30)31-23-25-33(26-24-31)39-35(38)32-21-19-29(20-22-32)17-15-13-10-8-6-4-2/h2,23-29,32H,3,5,7,9,11-12,14,16,18-22H2,1H3
InChIKeyCKWKATSRTZDTFP-UHFFFAOYSA-N
MW518.70 g/mol
LogP7.18
Rot. Bonds12

About [4-(5-decylpyrimidin-2-yl)phenyl] 4-octa-1,3,5,7-tetraynylcyclohexane-1-carboxylate

[4-(5-decylpyrimidin-2-yl)phenyl] 4-octa-1,3,5,7-tetraynylcyclohexane-1-carboxylate (PubChem CID 121385878) has the molecular formula C35H38N2O2 and a molecular weight of 518.70 g/mol. Its IUPAC name is [4-(5-decylpyrimidin-2-yl)phenyl] 4-octa-1,3,5,7-tetraynylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(5-decylpyrimidin-2-yl)phenyl] 4-octa-1,3,5,7-tetraynylcyclohexane-1-carboxylate
PubChem CID121385878
Molecular FormulaC35H38N2O2
Molecular Weight518.70 g/mol
Exact Mass518.29
IUPAC Name[4-(5-decylpyrimidin-2-yl)phenyl] 4-octa-1,3,5,7-tetraynylcyclohexane-1-carboxylate
SMILESC#CC#CC#CC#CC1CCC(C(=O)Oc2ccc(-c3ncc(CCCCCCCCCC)cn3)cc2)CC1
InChIInChI=1S/C35H38N2O2/c1-3-5-7-9-11-12-14-16-18-30-27-36-34(37-28-30)31-23-25-33(26-24-31)39-35(38)32-21-19-29(20-22-32)17-15-13-10-8-6-4-2/h2,23-29,32H,3,5,7,9,11-12,14,16,18-22H2,1H3
InChIKeyCKWKATSRTZDTFP-UHFFFAOYSA-N
XLogP7.18
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(5-decylpyrimidin-2-yl)phenyl] 4-octa-1,3,5,7-tetraynylcyclohexane-1-carboxylate;molecular hydrogen
CID 161376064
[4-(5-hexylpyrimidin-2-yl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate
CID 18644572
[4-(5-decylpyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate
CID 19734031
[4-(5-propylpyrimidin-2-yl)phenyl] 4-(4-decylcyclohexyl)cyclohexane-1-carboxylate
CID 70432166
2-(4-hexa-1,3,5-triynoxyphenyl)-5-octylpyrimidine
CID 154606974
[4-(5-pentylpyrimidin-2-yl)phenyl] 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)cyclohexane-1-carboxylate
CID 18650002
[4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-methyloxirane-2-carboxylate
CID 54484152
[4-[4-(5-hexylpyrimidin-2-yl)phenyl]phenyl] oxolane-2-carboxylate
CID 59933315
(4-cyanocyclohexyl) 4-(5-heptylpyrimidin-2-yl)benzoate
CID 18646633
[4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-propyloxirane-2-carboxylate
CID 139647567
4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
[4-(5-octyl-2-pyridinyl)phenyl] 4-propylcyclohexane-1-carboxylate
CID 54344076

Frequently Asked Questions

What is the IUPAC name of [4-(5-decylpyrimidin-2-yl)phenyl] 4-octa-1,3,5,7-tetraynylcyclohexane-1-carboxylate?
The IUPAC name of [4-(5-decylpyrimidin-2-yl)phenyl] 4-octa-1,3,5,7-tetraynylcyclohexane-1-carboxylate (CID 121385878) is [4-(5-decylpyrimidin-2-yl)phenyl] 4-octa-1,3,5,7-tetraynylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(5-decylpyrimidin-2-yl)phenyl] 4-octa-1,3,5,7-tetraynylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(5-decylpyrimidin-2-yl)phenyl] 4-octa-1,3,5,7-tetraynylcyclohexane-1-carboxylate is C#CC#CC#CC#CC1CCC(C(=O)Oc2ccc(-c3ncc(CCCCCCCCCC)cn3)cc2)CC1.
What is the InChIKey of [4-(5-decylpyrimidin-2-yl)phenyl] 4-octa-1,3,5,7-tetraynylcyclohexane-1-carboxylate?
The InChIKey is CKWKATSRTZDTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O2/c1-3-5-7-9-11-12-14-16-18-30-27-36-34(37-28-30)31-23-25-33(26-24-31)39-35(38)32-21-19-29(20-22-32)17-15-13-10-8-6-4-2/h2,23-29,32H,3,5,7,9,11-12,14,16,18-22H2,1H3.
What are the key properties of [4-(5-decylpyrimidin-2-yl)phenyl] 4-octa-1,3,5,7-tetraynylcyclohexane-1-carboxylate?
[4-(5-decylpyrimidin-2-yl)phenyl] 4-octa-1,3,5,7-tetraynylcyclohexane-1-carboxylate has a molecular weight of 518.70 g/mol, XLogP of 7.18, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-decylpyrimidin-2-yl)phenyl] 4-octa-1,3,5,7-tetraynylcyclohexane-1-carboxylate is sourced from PubChem (CID 121385878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).